CID 51

2-oxopentanedioic acid

Structural Information

Molecular Formula
C5H6O5
SMILES
C(CC(=O)O)C(=O)C(=O)O
InChI
InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)
InChIKey
KPGXRSRHYNQIFN-UHFFFAOYSA-N
Compound name
2-oxopentanedioic acid
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

7977
References

76173
Patents

146.02153 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.028806 125.7
[M+Na]+ 169.010748 132.5
[M-H]- 145.014254 123.4
[M+NH4]+ 164.055353 145.2
[M+K]+ 184.984688 132.7
[M+H-H2O]+ 129.018790 121.4
[M+HCOO]- 191.019731 145.6
[M+CH3COO]- 205.035381 168.9
[M+Na-2H]- 166.996196 128.6
[M]+ 146.02098142 126.0
[M]- 146.02207858 126.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe